1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone

C20H15F3N2O2 — CID 135928440

IUPAC1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(-c2ccccc2O)n1
InChIInChI=1S/C20H15F3N2O2/c1-13(26)25-12-15(19(24-25)17-4-2-3-5-18(17)27)9-6-14-7-10-16(11-8-14)20(21,22)23/h2-12,27H,1H3/b9-6+
InChIKeyIUSXJQDNJLHKFL-RMKNXTFCSA-N
MW372.35 g/mol
LogP5.11
Rot. Bonds3

About 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone

1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone (PubChem CID 135928440) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone
PubChem CID135928440
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone
SMILESCC(=O)n1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(-c2ccccc2O)n1
InChIInChI=1S/C20H15F3N2O2/c1-13(26)25-12-15(19(24-25)17-4-2-3-5-18(17)27)9-6-14-7-10-16(11-8-14)20(21,22)23/h2-12,27H,1H3/b9-6+
InChIKeyIUSXJQDNJLHKFL-RMKNXTFCSA-N
XLogP5.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(1-Tert-butylpyrazol-3-yl)-4,6-difluorophenol
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2-[(Z)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]-4-fluorophenol
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2-[(Z)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]-5-methylphenol
CID 136199935
2-[(Z)-C-[1-(3,4-difluorophenyl)pyrazol-4-yl]-N-hydroxycarbonimidoyl]phenol
CID 136199936
2-(1-Benzylpyrazol-3-yl)-4-propylphenol
CID 155515369
2-(1-Phenylpyrazol-3-yl)-4-propylphenol
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2-(1-Phenylpyrazol-3-yl)-4-prop-2-enylphenol
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2-(1-Benzylpyrazol-3-yl)-4-prop-2-enylphenol
CID 155562670
6-[2-(2,2,2-Trifluoroethyl)pyrazol-3-yl]tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol
CID 136259467
1-[3-(2-Hydroxyphenyl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 3601810

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone (CID 135928440) is 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone is CC(=O)n1cc(/C=C/c2ccc(C(F)(F)F)cc2)c(-c2ccccc2O)n1.
What is the InChIKey of 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone?
The InChIKey is IUSXJQDNJLHKFL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c1-13(26)25-12-15(19(24-25)17-4-2-3-5-18(17)27)9-6-14-7-10-16(11-8-14)20(21,22)23/h2-12,27H,1H3/b9-6+.
What are the key properties of 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone?
1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone has a molecular weight of 372.35 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyphenyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 135928440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).